[gmx-users] Invalid full precision file format

[Peter Stern]

Thanks,
Peter

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Justin Lemkul
Sent: Monday, June 29, 2015 3:02 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Invalid full precision file format



On 6/29/15 7:50 AM, Peter Stern wrote:
> I am using GROMACS v5.0.5.  After successfully generating a topology file and trying to optimize the added H-atoms with Steepest Descents:
> mdrun -pin on -s 1AQ3_A.tpr -o 1AQ3_A.trj -x 1AQ3_A.xtc -g 
> 1AQ3_A_1.log -v -nocompact -nt 4
>
> I get the error (no Notes, no Warnings):
> Program mdrun, VERSION 5.0.5
> Source code file: 
> /share/apps/gromacs-5.0.5/src/gromacs/fileio/mdoutf.c, line: 137
>
> Software inconsistency error:
> Invalid full precision file format
>
> A while ago I tried restarting an energy mimimization with v5.0.4 using a topology file generated with v4.5.4 and I got the same error.
> So I reran it using v4.5.4 and it worked fine.  But this run is 
> starting from scratch using v5.0.5, so obviously the error is not a result of some v4.5-v5.0 Incompatibility (which in any case, I doubted before).  So what could be causing this error?
>

"Full precision format" refers to the trajectory; obsolete file formats like .trj have been removed.  Use .trr instead.

-Justin

--
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul

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